Navigation

HEAS Data Platform · Materials Science Database

Si3Se2

Alexandria ALEX

Alex-ID: agm005409726 · Space group: P-3m1 (#164)

Basic Information

Formula
Si3Se2
Alex-ID
agm005409726
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
108.87
ų
Cell a
4.7548
Å
Cell b
4.7548
Å
Cell c
5.5603
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3Se2
Si
3.00 · 60.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.7898
eV/atom
Formation energy
0.5185
eV/atom
Corrected total energy
-20.6578
eV
Raw total energy
-20.6578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_133_spg164

Decomposition

SiSe2 Si

Computed at

2023-03-17 21:14:55.617865

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005409726).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005409726
data_agm005409726
_cell_length_a     4.75478
_cell_length_b     4.75478
_cell_length_c     5.56028
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       108.86501
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.66667 0.33333 0.79978 1.00000
  Si3 Si 0.33333 0.66667 0.20022 1.00000
  Se1 Se 0.66667 0.33333 0.23354 1.00000
  Se2 Se 0.33333 0.66667 0.76646 1.00000
Get direct link